3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid

C11H18N2O5S — CID 13274849

IUPAC3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid
SMILESCc1ncc(CO)c(CNCCCS(=O)(=O)O)c1O
InChIInChI=1S/C11H18N2O5S/c1-8-11(15)10(9(7-14)5-13-8)6-12-3-2-4-19(16,17)18/h5,12,14-15H,2-4,6-7H2,1H3,(H,16,17,18)
InChIKeyGWXCIALUVAXHGC-UHFFFAOYSA-N
MW290.34 g/mol
LogP-0.04
Rot. Bonds7

About 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid

3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid (PubChem CID 13274849) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid
PubChem CID13274849
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid
SMILESCc1ncc(CO)c(CNCCCS(=O)(=O)O)c1O
InChIInChI=1S/C11H18N2O5S/c1-8-11(15)10(9(7-14)5-13-8)6-12-3-2-4-19(16,17)18/h5,12,14-15H,2-4,6-7H2,1H3,(H,16,17,18)
InChIKeyGWXCIALUVAXHGC-UHFFFAOYSA-N
XLogP-0.04
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate
CID 23682896
4-[(3-aminopropylamino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686331
4-[(2-hydroxyethylamino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 54137000
4-[(dimethylsulfamoylamino)methyl]-3-hydroxy-5-(hydroxymethyl)-2-methylpyridine
CID 5220876
5-(hydroxymethyl)-4-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-2-methylpyridin-3-ol
CID 116686535
ethane;5-(hydroxymethyl)-2-methyl-4-(methylaminomethyl)pyridin-3-ol
CID 144604155
5-(hydroxymethyl)-4-[(methoxyamino)methyl]-2-methylpyridin-3-ol
CID 116686483
2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850733
5-(hydroxymethyl)-2-methyl-4-[[(5-methylthiophen-2-yl)methylamino]methyl]pyridin-3-ol
CID 115742670
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380142
5-(hydroxymethyl)-2-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]pyridin-3-ol
CID 116686398

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid (CID 13274849) is 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid is Cc1ncc(CO)c(CNCCCS(=O)(=O)O)c1O.
What is the InChIKey of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid?
The InChIKey is GWXCIALUVAXHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-8-11(15)10(9(7-14)5-13-8)6-12-3-2-4-19(16,17)18/h5,12,14-15H,2-4,6-7H2,1H3,(H,16,17,18).
What are the key properties of 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid?
3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid has a molecular weight of 290.34 g/mol, XLogP of -0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 13274849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).